cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone

C25H31N3O3S — CID 20853279

IUPACcyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CCC3)CC2C)cc1
InChIInChI=1S/C25H31N3O3S/c1-18-6-8-22(9-7-18)27-15-14-26(17-19(27)2)32(30,31)23-10-11-24-21(16-23)12-13-28(24)25(29)20-4-3-5-20/h6-11,16,19-20H,3-5,12-15,17H2,1-2H3
InChIKeyGXGOZFQOEGJYCP-UHFFFAOYSA-N
MW453.61 g/mol
LogP3.58
Rot. Bonds4

About cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone

cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone (PubChem CID 20853279) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
PubChem CID20853279
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Namecyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
SMILESCc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CCC3)CC2C)cc1
InChIInChI=1S/C25H31N3O3S/c1-18-6-8-22(9-7-18)27-15-14-26(17-19(27)2)32(30,31)23-10-11-24-21(16-23)12-13-28(24)25(29)20-4-3-5-20/h6-11,16,19-20H,3-5,12-15,17H2,1-2H3
InChIKeyGXGOZFQOEGJYCP-UHFFFAOYSA-N
XLogP3.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone (CID 20853279) is cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone is Cc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CCC3)CC2C)cc1.
What is the InChIKey of cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
The InChIKey is GXGOZFQOEGJYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-18-6-8-22(9-7-18)27-15-14-26(17-19(27)2)32(30,31)23-10-11-24-21(16-23)12-13-28(24)25(29)20-4-3-5-20/h6-11,16,19-20H,3-5,12-15,17H2,1-2H3.
What are the key properties of cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone?
cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone has a molecular weight of 453.61 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[5-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 20853279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).